3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H58FN9O3 — CID 155184350

About 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155184350) has the molecular formula C48H58FN9O3 and a molecular weight of 828.05 g/mol. Its IUPAC name is 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155184350
• Molecular Formula: C48H58FN9O3
• Molecular Weight: 828.05 g/mol
• Exact Mass: 827.46
• IUPAC Name: 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(F)CN1CCc2c([nH]c3ccccc23)[C@H]1c1cnc(N2CCC3(CC2)CC(CN2CC4(CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)C2)C3)nc1
• InChI: InChI=1S/C48H58FN9O3/c1-46(2,49)28-57-16-11-37-36-5-3-4-6-38(36)52-41(37)42(57)33-24-50-45(51-25-33)56-19-12-47(13-20-56)22-31(23-47)26-54-29-48(30-54)14-17-55(18-15-48)34-7-8-35-32(21-34)27-58(44(35)61)39-9-10-40(59)53-43(39)60/h3-8,21,24-25,31,39,42,52H,9-20,22-23,26-30H2,1-2H3,(H,53,59,60)/t39?,42-/m1/s1
• InChIKey: ADJUFZCNNWBHIU-SVPXECHFSA-N
• XLogP: 6.01
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.05
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155184350) is 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(F)CN1CCc2c([nH]c3ccccc23)[C@H]1c1cnc(N2CCC3(CC2)CC(CN2CC4(CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)C2)C3)nc1.

What is the InChIKey of 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ADJUFZCNNWBHIU-SVPXECHFSA-N. The full InChI is InChI=1S/C48H58FN9O3/c1-46(2,49)28-57-16-11-37-36-5-3-4-6-38(36)52-41(37)42(57)33-24-50-45(51-25-33)56-19-12-47(13-20-56)22-31(23-47)26-54-29-48(30-54)14-17-55(18-15-48)34-7-8-35-32(21-34)27-58(44(35)61)39-9-10-40(59)53-43(39)60/h3-8,21,24-25,31,39,42,52H,9-20,22-23,26-30H2,1-2H3,(H,53,59,60)/t39?,42-/m1/s1.

What are the key properties of 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 828.05 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[[7-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155184350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).